7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine

C22H35F3N4O2 — CID 171493120

About 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine (PubChem CID 171493120) has the molecular formula C22H35F3N4O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine.

Molecular Properties

• Compound Name: 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
• PubChem CID: 171493120
• Molecular Formula: C22H35F3N4O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.27
• IUPAC Name: 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine
• SMILES: CC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCNCCC(C)C
• InChI: InChI=1S/C14H16F3N3O2.C8H19N/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-4-6-9-7-5-8(2)3/h9H,3-6H2,1-2H3,(H,19,22);8-9H,4-7H2,1-3H3
• InChIKey: YPBHQYSNGZGYFU-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine?

The IUPAC name of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine (CID 171493120) is 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine.

What is the SMILES notation for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine?

The canonical SMILES for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine is CC(=O)C1(C)CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.CCCNCCC(C)C.

What is the InChIKey of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine?

The InChIKey is YPBHQYSNGZGYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2.C8H19N/c1-7(21)13(2)5-20(6-13)9-4-3-8-10(14(15,16)17)12(22)19-18-11(8)9;1-4-6-9-7-5-8(2)3/h9H,3-6H2,1-2H3,(H,19,22);8-9H,4-7H2,1-3H3.

What are the key properties of 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine?

7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine has a molecular weight of 444.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-acetyl-3-methylazetidin-1-yl)-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;3-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 171493120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).